N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide

C25H35ClN4O4 — CID 118332019

IUPACN-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
InChIInChI=1S/C25H35ClN4O4/c1-16-23(24(33)30(29(16)4)18-9-7-6-8-10-18)28-22(32)15-25(2,3)14-21(31)27-19-13-17(26)11-12-20(19)34-5/h11-13,18H,6-10,14-15H2,1-5H3,(H,27,31)(H,28,32)
InChIKeyXYRREAQOLPARRH-UHFFFAOYSA-N
MW491.03 g/mol
LogP5.05
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide

N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide (PubChem CID 118332019) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide
PubChem CID118332019
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC NameN-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
InChIInChI=1S/C25H35ClN4O4/c1-16-23(24(33)30(29(16)4)18-9-7-6-8-10-18)28-22(32)15-25(2,3)14-21(31)27-19-13-17(26)11-12-20(19)34-5/h11-13,18H,6-10,14-15H2,1-5H3,(H,27,31)(H,28,32)
InChIKeyXYRREAQOLPARRH-UHFFFAOYSA-N
XLogP5.05
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide
CID 118332387
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
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N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
5-(5-chloro-2-methoxyanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
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N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 51964095
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
N-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681972
2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
methyl 2-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-2-yl]acetate
CID 60524285
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]cyclopentanecarboxamide
CID 38764224

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide (CID 118332019) is N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide is COc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide?
The InChIKey is XYRREAQOLPARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-16-23(24(33)30(29(16)4)18-9-7-6-8-10-18)28-22(32)15-25(2,3)14-21(31)27-19-13-17(26)11-12-20(19)34-5/h11-13,18H,6-10,14-15H2,1-5H3,(H,27,31)(H,28,32).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide?
N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide has a molecular weight of 491.03 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide is sourced from PubChem (CID 118332019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).